data_50I
# 
_chem_comp.id                                    50I 
_chem_comp.name                                  "3-azanyl-5-(azepan-1-yl)-6-(1-benzofuran-2-yl)-Ncarbamimidoyl-pyrazine-2-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H23 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-02-15 
_chem_comp.pdbx_modified_date                    2018-12-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        393.442 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     50I 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5ZA9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
50I C4  C1  C 0 1 N N N 24.276 14.487 -12.031 3.540  -1.200 -0.974 C4  50I 1  
50I C5  C2  C 0 1 N N N 25.352 15.504 -12.402 2.102  -1.316 -1.194 C5  50I 2  
50I C6  C3  C 0 1 N N N 26.739 13.444 -13.027 1.468  -3.326 -0.080 C6  50I 3  
50I C11 C4  C 0 1 Y N N 28.920 14.953 -14.096 0.864  0.905  0.054  C11 50I 4  
50I C7  C5  C 0 1 Y N N 27.768 15.398 -11.934 0.072  -1.466 -0.008 C7  50I 5  
50I C10 C6  C 0 1 Y N N 28.863 16.487 -10.178 -2.175 -1.953 -0.001 C10 50I 6  
50I C12 C7  C 0 1 N N N 31.234 17.246 -10.398 -3.878 -0.133 0.072  C12 50I 7  
50I N3  N1  N 0 1 Y N N 27.759 15.893 -10.678 -0.910 -2.357 -0.026 N3  50I 8  
50I C1  C8  C 0 1 N N N 25.865 13.414 -14.276 2.613  -3.868 0.797  C1  50I 9  
50I C2  C9  C 0 1 N N N 24.479 12.869 -13.951 3.890  -3.012 0.684  C2  50I 10 
50I C15 C10 C 0 1 Y N N 28.868 14.714 -16.325 2.115  2.753  -0.266 C15 50I 11 
50I C16 C11 C 0 1 Y N N 28.798 15.702 -15.282 0.826  2.119  -0.548 C16 50I 12 
50I C17 C12 C 0 1 Y N N 29.122 12.318 -16.496 4.116  2.145  0.935  C17 50I 13 
50I C18 C13 C 0 1 Y N N 29.061 12.435 -17.882 4.665  3.366  0.601  C18 50I 14 
50I C19 C14 C 0 1 Y N N 28.904 13.686 -18.479 3.950  4.280  -0.160 C19 50I 15 
50I C20 C15 C 0 1 Y N N 28.805 14.841 -17.706 2.688  3.984  -0.593 C20 50I 16 
50I O1  O1  O 0 1 N N N 31.438 17.209 -9.195  -4.774 -0.950 0.158  O1  50I 17 
50I N5  N2  N 0 1 N N N 32.213 17.637 -11.398 -4.168 1.181  0.001  N5  50I 18 
50I C13 C16 C 0 1 N N N 33.392 17.832 -11.050 -5.483 1.600  0.026  C13 50I 19 
50I N7  N3  N 0 1 N N N 34.088 18.325 -11.923 -6.443 0.725  0.119  N7  50I 20 
50I N6  N4  N 0 1 N N N 33.963 17.503 -9.840  -5.778 2.940  -0.046 N6  50I 21 
50I C9  C17 C 0 1 Y N N 30.005 16.587 -10.953 -2.474 -0.580 0.044  C9  50I 22 
50I N2  N5  N 0 1 Y N N 30.014 16.092 -12.209 -1.490 0.316  0.052  N2  50I 23 
50I N4  N6  N 0 1 N N N 28.854 16.983 -8.918  -3.197 -2.882 -0.020 N4  50I 24 
50I N1  N7  N 0 1 N N N 26.621 14.784 -12.453 1.386  -1.887 -0.034 N1  50I 25 
50I C3  C18 C 0 1 N N N 23.608 13.928 -13.283 4.188  -2.581 -0.727 C3  50I 26 
50I C8  C19 C 0 1 Y N N 28.910 15.499 -12.709 -0.228 -0.087 0.033  C8  50I 27 
50I C14 C20 C 0 1 Y N N 29.021 13.485 -15.755 2.835  1.823  0.506  C14 50I 28 
50I O2  O2  O 0 1 Y N N 29.053 13.621 -14.444 2.052  0.738  0.669  O2  50I 29 
50I H1  H1  H 0 1 N N N 23.516 14.977 -11.405 3.999  -0.744 -1.851 H1  50I 30 
50I H2  H2  H 0 1 N N N 24.738 13.662 -11.469 3.717  -0.564 -0.107 H2  50I 31 
50I H3  H3  H 0 1 N N N 25.399 16.298 -11.643 1.699  -0.325 -1.403 H3  50I 32 
50I H4  H4  H 0 1 N N N 25.130 15.948 -13.384 1.930  -1.954 -2.060 H4  50I 33 
50I H5  H5  H 0 1 N N N 26.390 12.692 -12.304 1.633  -3.639 -1.111 H5  50I 34 
50I H6  H6  H 0 1 N N N 27.786 13.239 -13.294 0.525  -3.746 0.271  H6  50I 35 
50I H7  H7  H 0 1 N N N 26.338 12.770 -15.032 2.287  -3.880 1.837  H7  50I 36 
50I H8  H8  H 0 1 N N N 25.767 14.435 -14.673 2.842  -4.888 0.489  H8  50I 37 
50I H9  H9  H 0 1 N N N 23.995 12.543 -14.883 3.774  -2.124 1.304  H9  50I 38 
50I H10 H10 H 0 1 N N N 24.582 12.010 -13.272 4.734  -3.591 1.059  H10 50I 39 
50I H11 H11 H 0 1 N N N 28.679 16.771 -15.385 0.010  2.535  -1.121 H11 50I 40 
50I H12 H12 H 0 1 N N N 29.243 11.357 -16.018 4.682  1.442  1.527  H12 50I 41 
50I H13 H13 H 0 1 N N N 29.136 11.552 -18.499 5.661  3.614  0.937  H13 50I 42 
50I H14 H14 H 0 1 N N N 28.859 13.760 -19.555 4.394  5.232  -0.412 H14 50I 43 
50I H15 H15 H 0 1 N N N 28.683 15.809 -18.169 2.136  4.698  -1.185 H15 50I 44 
50I H16 H16 H 0 1 N N N 31.943 17.748 -12.354 -3.453 1.832  -0.068 H16 50I 45 
50I H17 H17 H 0 1 N N N 35.038 18.432 -11.629 -7.367 1.020  0.137  H17 50I 46 
50I H18 H18 H 0 1 N N N 33.414 17.059 -9.132  -5.063 3.592  -0.115 H18 50I 47 
50I H19 H19 H 0 1 N N N 34.927 17.709 -9.669  -6.702 3.235  -0.028 H19 50I 48 
50I H20 H20 H 0 1 N N N 27.958 16.826 -8.504  -2.993 -3.824 -0.131 H20 50I 49 
50I H21 H21 H 0 1 N N N 29.557 16.525 -8.374  -4.117 -2.593 0.077  H21 50I 50 
50I H22 H22 H 0 1 N N N 23.435 14.750 -13.994 3.775  -3.309 -1.426 H22 50I 51 
50I H23 H23 H 0 1 N N N 22.645 13.476 -13.004 5.266  -2.508 -0.867 H23 50I 52 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
50I C19 C18 DOUB Y N 1  
50I C19 C20 SING Y N 2  
50I C18 C17 SING Y N 3  
50I C20 C15 DOUB Y N 4  
50I C17 C14 DOUB Y N 5  
50I C15 C14 SING Y N 6  
50I C15 C16 SING Y N 7  
50I C14 O2  SING Y N 8  
50I C16 C11 DOUB Y N 9  
50I O2  C11 SING Y N 10 
50I C1  C2  SING N N 11 
50I C1  C6  SING N N 12 
50I C11 C8  SING N N 13 
50I C2  C3  SING N N 14 
50I C3  C4  SING N N 15 
50I C6  N1  SING N N 16 
50I C8  N2  DOUB Y N 17 
50I C8  C7  SING Y N 18 
50I N1  C5  SING N N 19 
50I N1  C7  SING N N 20 
50I C5  C4  SING N N 21 
50I N2  C9  SING Y N 22 
50I C7  N3  DOUB Y N 23 
50I N7  C13 DOUB N N 24 
50I N5  C13 SING N N 25 
50I N5  C12 SING N N 26 
50I C13 N6  SING N N 27 
50I C9  C12 SING N N 28 
50I C9  C10 DOUB Y N 29 
50I N3  C10 SING Y N 30 
50I C12 O1  DOUB N N 31 
50I C10 N4  SING N N 32 
50I C4  H1  SING N N 33 
50I C4  H2  SING N N 34 
50I C5  H3  SING N N 35 
50I C5  H4  SING N N 36 
50I C6  H5  SING N N 37 
50I C6  H6  SING N N 38 
50I C1  H7  SING N N 39 
50I C1  H8  SING N N 40 
50I C2  H9  SING N N 41 
50I C2  H10 SING N N 42 
50I C16 H11 SING N N 43 
50I C17 H12 SING N N 44 
50I C18 H13 SING N N 45 
50I C19 H14 SING N N 46 
50I C20 H15 SING N N 47 
50I N5  H16 SING N N 48 
50I N7  H17 SING N N 49 
50I N6  H18 SING N N 50 
50I N6  H19 SING N N 51 
50I N4  H20 SING N N 52 
50I N4  H21 SING N N 53 
50I C3  H22 SING N N 54 
50I C3  H23 SING N N 55 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
50I InChI            InChI                1.03  "InChI=1S/C20H23N7O2/c21-17-16(19(28)26-20(22)23)24-15(14-11-12-7-3-4-8-13(12)29-14)18(25-17)27-9-5-1-2-6-10-27/h3-4,7-8,11H,1-2,5-6,9-10H2,(H2,21,25)(H4,22,23,26,28)" 
50I InChIKey         InChI                1.03  FSPGYSVEHLETQR-UHFFFAOYSA-N                                                                                                                                             
50I SMILES_CANONICAL CACTVS               3.385 "NC(=N)NC(=O)c1nc(c2oc3ccccc3c2)c(nc1N)N4CCCCCC4"                                                                                                                       
50I SMILES           CACTVS               3.385 "NC(=N)NC(=O)c1nc(c2oc3ccccc3c2)c(nc1N)N4CCCCCC4"                                                                                                                       
50I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cc3ccccc3o2)N4CCCCCC4)N"                                                                                                               
50I SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cc(o2)c3c(nc(c(n3)C(=O)NC(=N)N)N)N4CCCCCC4"                                                                                                                 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
50I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-azanyl-5-(azepan-1-yl)-6-(1-benzofuran-2-yl)-~{N}-carbamimidoyl-pyrazine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
50I "Create component" 2018-02-15 PDBJ 
50I "Initial release"  2018-12-19 RCSB 
# 
